GENERAL INFO

Title: 5MCC-O_(and_TBD-H(+))
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24781
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C24H29N3O4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1397.15501828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3941 6.1920 2.4623 13.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0951 -192.3089 -165.0305 -7.0372 18.8206 0.6763

JOB |

Energies

Energy Value Units
SCF Done: -1397.15501828 Eh
Zero-point correction 0.509658 Eh
Thermal correction to Energy 0.536814 Eh
Thermal correction to Enthalpy 0.537758 Eh
Thermal correction to Gibbs Free Energy 0.448934 Eh
Sum of electronic and zero-point Energies -1396.645361 Eh
Sum of electronic and thermal Energies -1396.618205 Eh
Sum of electronic and thermal Enthalpies -1396.617260 Eh
Sum of electronic and thermal Free Energies -1396.706084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3941 6.1921 2.4623 13.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0951 -192.3089 -165.0304 -7.0371 18.8206 0.6763

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